Ligand |
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| Ligand Name: MRTX849 | ||
| Canonical SMILES: CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C=C)c1cccc2ccccc12 | ||
| Standard InChI: InChI=1S/C32H37N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h3-6,8-9,11-12,24-25H,1,7,10,13-14,16-22H2,2H3/t24-,25-/m0/s1 | ||
| HET Code: QH4 | PubChem: 132145444 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H37N7O2 | Mol. Weight: 551.3009 | logP: 3.78238 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 88.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 114.86 | 10.34 | Vinyl Carbonyl |  |
Binding Affinity |
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